3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one

C13H15N3O4 — CID 162429501

IUPAC3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one
SMILESCOCC(C)n1c(C)nc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C13H15N3O4/c1-8(7-20-3)15-9(2)14-12-5-4-10(16(18)19)6-11(12)13(15)17/h4-6,8H,7H2,1-3H3
InChIKeySZSNDBJUZOLGKD-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.82
Rot. Bonds4

About 3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one

3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one (PubChem CID 162429501) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one
PubChem CID162429501
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one
SMILESCOCC(C)n1c(C)nc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C13H15N3O4/c1-8(7-20-3)15-9(2)14-12-5-4-10(16(18)19)6-11(12)13(15)17/h4-6,8H,7H2,1-3H3
InChIKeySZSNDBJUZOLGKD-UHFFFAOYSA-N
XLogP1.82
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one
CID 162429417
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 162429363
ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
CID 6420649
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
(2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081616
2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 167631172
6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one
CID 10872967
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one
CID 1174088
3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 68728143
5-methyl-9-nitro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine
CID 121215796

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one?
The IUPAC name of 3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one (CID 162429501) is 3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one?
The canonical SMILES for 3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one is COCC(C)n1c(C)nc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one?
The InChIKey is SZSNDBJUZOLGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8(7-20-3)15-9(2)14-12-5-4-10(16(18)19)6-11(12)13(15)17/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one?
3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one has a molecular weight of 277.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one is sourced from PubChem (CID 162429501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).